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Molecule
3-Bromo-2(1H)-Pyridinone
CAS: 13466-43-8 · C5H4BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13466-43-8
- Molecular Formula
- C5H4BrNO
- Molecular Mass
- 174.00 g/mol
Identifiers
CAS Registry Number
13466-43-8
SMILES
Oc1ncccc1Br
InChI Key
YDUGVOUXNSWQSW-UHFFFAOYSA-N
InChI
InChI=1S/C5H4BrNO/c6-4-2-1-3-7-5(4)8/h1-3H,(H,7,8)
Names and Synonyms
- 3-Bromo-2(1H)-Pyridinone Synonym
- 2(1H)-Pyridinone, 3-bromo- Synonym
- 2(1H)-Pyridone, 3-bromo- Synonym
- 3-Bromo-2(1H)-pyridinone Synonym
- 3-Bromo-2(1H)-pyridone Synonym
- 3-Bromo-2-pyridone Synonym
- 3-Bromo-2-hydroxypyridine Synonym
- 3-Bromo-2-pyridinone Synonym
- 3-Bromopyridin-2-ol Synonym
- 3-Bromo-2-oxo-1,2-dihydropyridine Synonym
- 3-Bromo-1,2-dihydropyridin-2-one Synonym
- 3-Bromo-1H-pyridin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.00 g/mol | CAS Common Chemistry |
| 173.99699999999999 g/mol | RDKit | |
| 173.997 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=CC=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C5H4BrNO/c6-4-2-1-3-7-5(4)8/h1-3H,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=YDUGVOUXNSWQSW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-2(1H)-pyridinone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| 33.12 Ų | RDKit | |
| 32.59 Ų | chempirical lib | |
| LogP | 1.5496999999999999 | RDKit |
| 1.5497 | RDKit | |
| Molar Refractivity | 33.6018 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 172.947625848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 174.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4BrNO.
